3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide

C8H14F3N3O — CID 121202692

IUPAC3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC(COC)C(C(F)(F)F)C1
InChIInChI=1S/C8H14F3N3O/c1-15-4-5-2-14(7(12)13)3-6(5)8(9,10)11/h5-6H,2-4H2,1H3,(H3,12,13)
InChIKeyPDIFYJCESYVRLG-UHFFFAOYSA-N
MW225.21 g/mol
LogP0.64
Rot. Bonds2

About 3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide

3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide (PubChem CID 121202692) has the molecular formula C8H14F3N3O and a molecular weight of 225.21 g/mol. Its IUPAC name is 3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide
PubChem CID121202692
Molecular FormulaC8H14F3N3O
Molecular Weight225.21 g/mol
Exact Mass225.11
IUPAC Name3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC(COC)C(C(F)(F)F)C1
InChIInChI=1S/C8H14F3N3O/c1-15-4-5-2-14(7(12)13)3-6(5)8(9,10)11/h5-6H,2-4H2,1H3,(H3,12,13)
InChIKeyPDIFYJCESYVRLG-UHFFFAOYSA-N
XLogP0.64
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of 3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide (CID 121202692) is 3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CC(COC)C(C(F)(F)F)C1.
What is the InChIKey of 3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide?
The InChIKey is PDIFYJCESYVRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N3O/c1-15-4-5-2-14(7(12)13)3-6(5)8(9,10)11/h5-6H,2-4H2,1H3,(H3,12,13).
What are the key properties of 3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide?
3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide has a molecular weight of 225.21 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 121202692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).